5-cyclobutyl-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 689351
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c(nn(c1C1CCC1)CCc1ccccc1)Cn1ncnc1
• Canonical SMILES: C1CC(C1)c1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H20N6/c1-2-5-14(6-3-1)9-10-23-17(15-7-4-8-15)20-16(21-23)11-22-13-18-12-19-22/h1-3,5-6,12-13,15H,4,7-11H2
• InChIKey: PDBUDHKSHKHULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-cyclobutyl-1-(2-phenylethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-cyclobutyl-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7994678
• LogD (pH = 7.4): 2.7997985
• Log P: 2.7998028
• 摩尔折射率: 112.1448 cm^3
• 极化性: 33.21299 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.01
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6